ChemSpider 2D Image | 2-isopropoxynitrobenzene | C9H11NO3

2-isopropoxynitrobenzene

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID170761

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(1-Methylethoxy)-2-nitrobenzene
1-Isopropoxy-2-nitrobenzene [ACD/IUPAC Name]
1-Isopropoxy-2-nitrobenzène [French] [ACD/IUPAC Name]
1-Isopropoxy-2-nitrobenzol [German] [ACD/IUPAC Name]
2-isopropoxynitrobenzene
38753-50-3 [RN]
Benzene, 1-(1-methylethoxy)-2-nitro- [ACD/Index Name]
Isopropyl 2-nitrophenyl ether
[38753-50-3] [RN]
1-nitro-2-(propan-2-yloxy)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1958327 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 277.2±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 123.1±21.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.85
    ACD/KOC (pH 5.5): 563.00
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.85
    ACD/KOC (pH 7.4): 563.00
    Polar Surface Area: 55 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 158.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  268.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  64.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00429  (Modified Grain method)
        Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  89.87
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  83.061 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-006  atm-m3/mole
       Group Method:   1.14E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.138E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -4.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.842
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4882
       Biowin2 (Non-Linear Model)     :   0.5438
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1638
       Biowin6 (MITI Non-Linear Model):   0.0334
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0933
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.35 Pa (0.0101 mm Hg)
      Log Koa (Koawin est  ): 6.842
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.23E-006 
           Octanol/air (Koa) model:  1.71E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.05E-005 
           Mackay model           :  0.000178 
           Octanol/air (Koa) model:  0.000136 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.8561 E-12 cm3/molecule-sec
          Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.640 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  395.4
          Log Koc:  2.597 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.456 (BCF = 28.59)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      8.287  hours
        Half-Life from Model Lake :      203.3  hours   (8.47 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.50  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.05  percent
        Total to Air:                5.33  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.21            17.3         1000       
       Water     17.3            900          1000       
       Soil      81.3            1.8e+003     1000       
       Sediment  0.255           8.1e+003     0          
         Persistence Time: 817 hr
    
    
    
    
                        

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